[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methanol

• ChemBase ID: 795776
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(O)[C@H]1OC(OCC1)(C)C
• Canonical SMILES: OC[C@@H]1CCOC(O1)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2)9-4-3-6(5-8)10-7/h6,8H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: VHFPDSDOOGPPBS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
• IUPAC Traditional name: [(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
• Synonyms: (S)-(2,2-DiMethyl-1,3-dioxan-4-yl)Methanol

Database IDs

• CAS Number: 85287-64-5

CALCULATED PROPERTIES

• Acid pKa: 14.667007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07662967
• LogD (pH = 7.4): -0.07662969
• Log P: -0.07662967
• Molar Refractivity: 37.5885 cm^3
• Polarizability: 14.936832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%